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Aconitic acid, cis- (3TMS)


Replica Mass Spectra of Aconitic acid, cis- (3TMS)

replicalib entry datedetectionmethodspecies
101 November 2001 MS-QuadM[2]Standard
219 July 2007 MS-TOFMDN35Reference Substance
326 November 2004  M[FAME4090]Standard
2228 August 2012  MassBank GC 2010 Ara 
425 January 2005 MS-TOFM[MOR] 
522 February 2005 MS-TOFM[STR] 
601 November 2001 MS-TOFM[EIGTMS]Standard
1717 March 2010 MS-TOFVAR5Solanum tuberosum
2128 August 2012  MassBank GC 2010 Tsujimoto 
1903 November 2010  Schomburg_GC_2010 
22 spectrum(a)
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Spectrum Details

analyteAconitic acid, cis- (3TMS)
analyte InChIInChI=1S/C15H30O6Si3/c1-22(2,3)19-13(16)10-12(15(18)21-24(7,8)9)11-14(17)20-23(4,5)6/h10H,11H2,1-9H3/b12-10-
analyte mass390.65
citationWagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
authorsKopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
lib entry date01 May 2001
metabolite roleMETB
retention time (sec)675.3
retention index (VAR5 method, n-alkanes C10–C36)1,741.79 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality74 intensities
minimal m/z70
maximal m/z377
download JCAMP DXSpectrumJcampDx.ashx?id=c2de4946-22a9-4893-86b6-8ef451255e29
download MSPSpectrumMsp.ashx?id=c2de4946-22a9-4893-86b6-8ef451255e29


citationWagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
deconvolutionAMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USADIRECTION:non scanning; WIDTH: 20; SUBTRACTION: two; RESOLUTION: high; SENSITIVITY: medium; SHAPE: high
derivatizationMEOX; TMSMethoxyamination:60min37°C; Trimethylsilylation:>60min37°C
detectorMS-TOFMZ:70-600; SCANS:6/s; Pegasus II TOF-MS; LECO, St. Joseph, MI, USA
extractionmethanol:water (4:1; v/v); 15min70°C 
ion sourceEI70eV
metabolic inactivationcut; liquid nitrogen; -80°C 
partitioningmethanol fraction of a methanol:water:chloroform (approx. 2:2:1, v/v/v) partitioning 
RIALKANEC12, C15, C19, C22, C28, C32, C36
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane (arylene), 30+10m, ID:0.25mm, DF:0.25microm, Rtx-5SilMS Integra-Guard, #NA (Restek, Bad Homburg, Germany); PROGRAM:iso2min80°C, ramp15°C/min, iso2min350°C; FLOW:Helium, 1.0ml/min; INJECTION:1microL, splitless, 230°C, 2min110psi; TRANSFER:250°C; IONSOURCE:200°C

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